(E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid

C23H25NO3 — CID 142412627

IUPAC(E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C23H25NO3/c1-16(2)4-7-19-12-20(10-11-22(25)26)14-21(13-19)23(27)24-15-18-8-5-17(3)6-9-18/h4-6,8-14H,7,15H2,1-3H3,(H,24,27)(H,25,26)/b11-10+
InChIKeyQLILIESGRGWCSL-ZHACJKMWSA-N
MW363.46 g/mol
LogP4.53
Rot. Bonds7

About (E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 142412627) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID142412627
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C23H25NO3/c1-16(2)4-7-19-12-20(10-11-22(25)26)14-21(13-19)23(27)24-15-18-8-5-17(3)6-9-18/h4-6,8-14H,7,15H2,1-3H3,(H,24,27)(H,25,26)/b11-10+
InChIKeyQLILIESGRGWCSL-ZHACJKMWSA-N
XLogP4.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 142412627) is (E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid is CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1.
What is the InChIKey of (E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is QLILIESGRGWCSL-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H25NO3/c1-16(2)4-7-19-12-20(10-11-22(25)26)14-21(13-19)23(27)24-15-18-8-5-17(3)6-9-18/h4-6,8-14H,7,15H2,1-3H3,(H,24,27)(H,25,26)/b11-10+.
What are the key properties of (E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 363.46 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 142412627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).